Theoretical design of triphenylamine-based derivatives with asymmetric D-D-π-A configuration for dye-sensitized solar cells.

摘要: Abstract The use of theoretical techniques in the structural development dye-sensitized solar cells helps efficient screening dyes. To properly rationalize dye’s design process, benchmark calculations were conducted using long-range corrected exchange–correlation (xc) functionals with varying separation parameters to be able predict excited-state energies triphenylamine-based dyes, namely: PPS, PSP, and PSS, wherein they differ at π-conjugated bridge thiophene and/or phenyl moieties. results show that LC-ωPBE xc functional an optimized parameter provided better correlation experimental compared other functionals. relative shifts absorption spectra, light harvesting efficiency, normal dipole moments, as well ionization potentials electron affinities dyes well-correlated data. A new set was designed effort increase its cell efficiency patterned after PSS additional donor moiety such fluorene, cyclopentaindole, pyrene attached asymmetrically triphenylamine ring. Among newly analogs contain 4-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole (I) pyrido[2,3,4-5-imn]phenanthridine-5,10(4H,9H)-dione (P2) produced best photophysical properties charge-transfer characteristics for a promising dye applications.